HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 6.879 | 14.802 | 11.593 | 90.00 | 124.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.100 | 14.445 | 11.087 | 90.00 | 122.90 | 90.00 | -608.270 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 6.901 | 14.385 | 11.572 | 90.00 | 123.70 | 90.00 | -86582.440 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 6.880 | 14.816 | 11.603 | 90.00 | 124.53 | 90.00 | -606.007 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.139 | 14.449 | 10.814 | 90.00 | 121.22 | 90.00 | -608.297 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.848 | 14.433 | 11.646 | 90.00 | 123.48 | 90.00 | -86582.337 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.952 | 14.737 | 11.589 | 90.00 | 124.01 | 90.00 | -605.998 eV | 0.31% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.